1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C17H18ClN7O2S — CID 78812651

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cn2cncn2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN7O2S/c18-13-2-1-3-14(8-13)23-4-6-24(7-5-23)16(26)10-28-17-22-21-15(27-17)9-25-12-19-11-20-25/h1-3,8,11-12H,4-7,9-10H2
InChIKeyNXFIMOGSXJZUEI-UHFFFAOYSA-N
MW419.90 g/mol
LogP1.80
Rot. Bonds6

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 78812651) has the molecular formula C17H18ClN7O2S and a molecular weight of 419.90 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID78812651
Molecular FormulaC17H18ClN7O2S
Molecular Weight419.90 g/mol
Exact Mass419.09
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cn2cncn2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN7O2S/c18-13-2-1-3-14(8-13)23-4-6-24(7-5-23)16(26)10-28-17-22-21-15(27-17)9-25-12-19-11-20-25/h1-3,8,11-12H,4-7,9-10H2
InChIKeyNXFIMOGSXJZUEI-UHFFFAOYSA-N
XLogP1.80
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 60614124
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112795746
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 55368629
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 78812651) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Cn2cncn2)o1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NXFIMOGSXJZUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O2S/c18-13-2-1-3-14(8-13)23-4-6-24(7-5-23)16(26)10-28-17-22-21-15(27-17)9-25-12-19-11-20-25/h1-3,8,11-12H,4-7,9-10H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 419.90 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 78812651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).